(1R,7S)-N-methyl-3-(3-methylbutyl)-4-oxo-N-(pyridin-2-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide

• ChemBase编号: 863327
• 分子式: C21H27N3O3
• 平均质量: 369.45738
• 单一同位素质量: 369.20524174
• SMILES: C12C(C(=O)N(Cc3ncccc3)C)[C@H]3O[C@]1(CN(C2=O)CCC(C)C)C=C3
• Canonical SMILES: CC(CCN1C[C@]23C(C1=O)C([C@@H](O3)C=C2)C(=O)N(Cc1ccccn1)C)C
• InChI: InChI=1S/C21H27N3O3/c1-14(2)8-11-24-13-21-9-7-16(27-21)17(18(21)20(24)26)19(25)23(3)12-15-6-4-5-10-22-15/h4-7,9-10,14,16-18H,8,11-13H2,1-3H3/t16-,17?,18?,21-/m0/s1
• InChIKey: PZNVZXRQLLWTRE-RJPLPAITSA-N

名称和登记号

名称

• IUPAC标准名: (1R,7S)-N-methyl-3-(3-methylbutyl)-4-oxo-N-(pyridin-2-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.0^1,^5]dec-8-ene-6-carboxamide
• IUPAC传统名: (1R,7S)-N-methyl-3-(3-methylbutyl)-4-oxo-N-(pyridin-2-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.0^1,^5]dec-8-ene-6-carboxamide
• 别名: (3aR*,6S*)-N-methyl-2-(3-methylbutyl)-1-oxo-N-(pyridin-2-ylmethyl)-1,2,3,6,7,7a-hexahydro-3a,6-epoxyisoindole-7-carboxamide

理论计算性质

JChem

• Acid pKa: 16.377743
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.9774298
• LogD (pH = 7.4): 0.9949015
• Log P: 0.9951292
• 摩尔折射率: 101.9228 cm^3
• 极化性: 39.58378 Å^3
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.73
• LOG S: -2.11
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 6